data_AVS_bmrb_pdb_report_5942 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5942 _AVS_report.ID 1 _AVS_report.Software_ID 1 _AVS_report.Software_label $AVS loop_ _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID _AVS_analysis.Assembly_ID _AVS_analysis.Entity_assembly_ID _AVS_analysis.Entity_ID _AVS_analysis.Comp_index_ID _AVS_analysis.Comp_ID _AVS_analysis.Comp_overall_assignment_score _AVS_analysis.Comp_typing_score _AVS_analysis.Comp_SRO_score _AVS_analysis.Comp_1H_shifts_analysis_status _AVS_analysis.Comp_13C_shifts_analysis_status _AVS_analysis.Comp_15N_shifts_analysis_status _AVS_analysis.SRO_rule_break _AVS_analysis.SRO_rule_break_probability 5942 1 1 1 1 27 TRP Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 5942 1 1 1 1 91 GLN Anomalous Consistent Consistent Consistent Anomalous Consistent . . 5942 1 1 1 1 108 TRP Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 5942 1 1 1 1 133 MET Anomalous Suspicious Consistent Consistent Anomalous Indeterminable . . stop_ loop_ _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID _AVS_analysis.Assembly_ID _AVS_analysis.Entity_assembly_ID _AVS_analysis.Entity_ID _AVS_analysis.Comp_index_ID _AVS_analysis.Comp_ID _AVS_analysis.Atom_ID _AVS_analysis.Observed_chem_shift _AVS_analysis.Observed_chem_shift_typing _AVS_analysis.Stat_chem_shift_expected _AVS_analysis.Stat_chem_shift_std _AVS_analysis.Stat_chem_shift_chi_sqr 5942 1 1 1 1 27 TRP C 175.815 . 176.1 1.89 8.8014e-01 5942 1 1 1 1 27 TRP CA 62.688 . 57.71 2.65 6.0314e-02 5942 1 1 1 1 27 TRP CB 30.524 . 30.16 2.19 8.6799e-01 5942 1 1 1 1 27 TRP CD1 118.024 M 126.16 1.76 3.7873e-06 5942 1 1 1 1 27 TRP H 8.061 . 8.35 0.84 7.3081e-01 5942 1 1 1 1 27 TRP HA 3.634 . 4.74 0.55 4.4335e-02 5942 1 1 1 1 27 TRP HB2 3.329 . 3.22 0.36 7.6206e-01 5942 1 1 1 1 27 TRP HB3 3.17 . 3.18 0.36 9.7784e-01 5942 1 1 1 1 27 TRP HD1 7.177 . 7.16 0.34 9.6012e-01 5942 1 1 1 1 27 TRP HE1 11.039 . 10.13 0.53 8.6328e-02 5942 1 1 1 1 27 TRP HE3 7.4 . 7.17 1.03 8.2330e-01 5942 1 1 1 1 27 TRP N 118.846 . 121.87 4.58 5.0909e-01 5942 1 1 1 1 27 TRP NE1 130.05 . 129.48 2.56 8.2380e-01 5942 1 1 1 1 91 GLN C 177.459 . 176.39 1.96 5.8547e-01 5942 1 1 1 1 91 GLN CA 62.2 M 56.62 2.19 1.0836e-02 5942 1 1 1 1 91 GLN CB 27.497 . 29.1 1.97 4.1581e-01 5942 1 1 1 1 91 GLN CG 35.769 . 33.72 1.1 6.2501e-02 5942 1 1 1 1 91 GLN H 8.547 . 8.22 0.62 5.9790e-01 5942 1 1 1 1 91 GLN HA 4.017 . 4.28 0.44 5.5002e-01 5942 1 1 1 1 91 GLN HB2 1.773 . 2.05 0.28 3.2252e-01 5942 1 1 1 1 91 GLN HB3 1.773 . 2.04 0.29 3.5721e-01 5942 1 1 1 1 91 GLN HG2 2.718 . 2.32 0.29 1.6993e-01 5942 1 1 1 1 91 GLN HG3 2.496 . 2.32 0.29 5.4392e-01 5942 1 1 1 1 91 GLN HE21 8.469 . 7.17 0.46 4.7441e-03 5942 1 1 1 1 91 GLN HE22 7.216 . 7.07 0.49 7.6573e-01 5942 1 1 1 1 91 GLN N 119.32 . 119.92 4.01 8.8106e-01 5942 1 1 1 1 91 GLN NE2 112.599 . 111.81 2.2 7.1987e-01 5942 1 1 1 1 108 TRP C 175.414 . 176.1 1.89 7.1663e-01 5942 1 1 1 1 108 TRP CA 58.573 . 57.71 2.65 7.4468e-01 5942 1 1 1 1 108 TRP CB 29.14 . 30.16 2.19 6.4139e-01 5942 1 1 1 1 108 TRP CD1 117.57 M 126.16 1.76 1.0572e-06 5942 1 1 1 1 108 TRP CH2 124.840 . 123.75 1.34 4.1597e-01 5942 1 1 1 1 108 TRP H 8.58 . 8.35 0.84 7.8423e-01 5942 1 1 1 1 108 TRP HA 4.748 . 4.74 0.55 9.8839e-01 5942 1 1 1 1 108 TRP HB2 3.371 . 3.22 0.36 6.7489e-01 5942 1 1 1 1 108 TRP HB3 3.006 . 3.18 0.36 6.2886e-01 5942 1 1 1 1 108 TRP HD1 7.05 . 7.16 0.34 7.4629e-01 5942 1 1 1 1 108 TRP HE1 10.61 . 10.13 0.53 3.6512e-01 5942 1 1 1 1 108 TRP HE3 7.39 . 7.17 1.03 8.3087e-01 5942 1 1 1 1 108 TRP HZ2 7.145 . 7.14 0.89 9.9552e-01 5942 1 1 1 1 108 TRP HH2 7.469 . 6.82 0.94 4.8993e-01 5942 1 1 1 1 108 TRP N 122.846 . 121.87 4.58 8.3125e-01 5942 1 1 1 1 108 TRP NE1 128.412 . 129.48 2.56 6.7654e-01 5942 1 1 1 1 133 MET C 177.439 . 176.3 2.13 5.9283e-01 5942 1 1 1 1 133 MET CA 59.807 . 56.16 2.34 1.1910e-01 5942 1 1 1 1 133 MET CB 29.825 . 32.9 2.23 1.6792e-01 5942 1 1 1 1 133 MET CG 37.959 M 32.07 1.45 4.8784e-05 5942 1 1 1 1 133 MET CE 18.719 . 17.21 3.42 6.5905e-01 5942 1 1 1 1 133 MET H 8.54 . 8.26 0.6 6.4074e-01 5942 1 1 1 1 133 MET HA 3.806 . 4.39 0.46 2.0424e-01 5942 1 1 1 1 133 MET HB2 1.886 . 2.03 0.38 7.0473e-01 5942 1 1 1 1 133 MET HB3 1.886 . 2.01 0.36 7.3051e-01 5942 1 1 1 1 133 MET HG2 2.155 . 2.44 0.36 4.2856e-01 5942 1 1 1 1 133 MET HG3 2.155 . 2.41 0.4 5.2380e-01 5942 1 1 1 1 133 MET HE 1.529 . 1.86 0.47 4.8127e-01 stop_ loop_ _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID _AVS_analysis.Assembly_ID _AVS_analysis.Entity_assembly_ID _AVS_analysis.Entity_ID _AVS_analysis.Comp_index_ID _AVS_analysis.Comp_ID _AVS_analysis.PRTL_comp_type _AVS_analysis.PRTL_probability_score 5942 1 1 1 1 27 TRP CYS 0.8 5942 1 1 1 1 27 TRP HIS 0.19 5942 1 1 1 1 91 GLN ILE 0.51 5942 1 1 1 1 91 GLN CYS 0.31 5942 1 1 1 1 91 GLN GLU 0.06 5942 1 1 1 1 91 GLN PRO 0.05 5942 1 1 1 1 91 GLN LYS 0.02 5942 1 1 1 1 91 GLN GLN 0.01 5942 1 1 1 1 108 TRP CYS 0.66 5942 1 1 1 1 108 TRP HIS 0.33 5942 1 1 1 1 133 MET ILE 0.51 5942 1 1 1 1 133 MET CYS 0.48 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5942 _Software.ID 1 _Software.Name "AutoPeak - validate_assignments" _Software.Version 1.4 _Software.Details ; Original version modified by BMRB to export results in a BMRB STAR format. Changed status "Misassigned" to "Anomalous" ; loop_ _Vendor.Entry_ID _Vendor.Software_ID _Vendor.Name _Vendor.Address _Vendor.Electronic_address 5942 1 "Hunter Moseley" ; Center for Advanced Biotechnology and Medicine Rutgers University 679 Hoes Lane, Piscataway NJ 08854-5638 ; hunter@cabm.rutgers.edu stop_ loop_ _Task.Entry_ID _Task.Software_ID _Task.Task 5942 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5942 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5942 _Citation.ID 2 _Citation.Class citation _Citation.PubMed_ID 14872126 _Citation.Full_citation ; Moseley HN, Sahota G, Montelione GT., Assignment validation software suite for the evaluation and presentation of protein resonance assignment data. J Biomol NMR. 28, 341-55 (2004) ; _Citation.Status published _Citation.Type journal save_